MMsINC Database Search


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MMsINC code: MMs01638243

Type: Neutral
Formula: C₂₃H₁₉NO₆

SMILES:

o1c2cc(NC(=O)C(OC(=O)c3ccccc3O)C)c(OC)cc2c2c1cccc2

InChI:

InChI=1/C23H19NO6/c1-13(29-23(27)15-8-3-5-9-18(15)25)22(26)24-17-12-20-16(11-21(17)28-2)14-7-4-6-10-19(14)30-20/h3-13,25H,1-2H3,(H,24,26)/t13-/m0/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=121.111 kcal/mol

Physical Properties
Molecular Weight: 405.406 g/mol	logS: -7.07069	SlogP: 4.4842	Reactive groups: 0

Topological Properties
Globularity: 0.024737	Sterimol/B1: 2.50545	Sterimol/B2: 3.89577	Sterimol/B3: 4.48312
Sterimol/B4: 8.37052	Sterimol/L: 20.2352

Surface and Volume Properties
Accessible surface: 685.356	Positive charged surface: 416.995	Negative charged surface: 256.516	Volume: 370.5
Hydrophobic surface: 546.415	Hydrophilic surface: 138.941

Pharmacophoric Properties
Hydrogen bond donors: 2	Hydrogen bond acceptors: 4	Acid groups: 0	Basic groups: 0
Chiral centers: 1

Drug- and Lead-like Properties
Lipinski's drug-like rule: 1	Violations of Lipinski's rule: 0	Oprea's lead like rule: 1

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Ions/Tautomers related molecules: no related molecules available.